Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors. - Petr Dobes; Jindrich Fanfrlík; Jan Rezác; Michal Otyepka; Pavel Hobza (J. Comput. Aided Mol. Des., 2011)

Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes. - Jan Rezác; Kevin E. Riley; Pavel Hobza (J. Comput. Chem., 2012)

Cuby: An integrative framework for computational chemistry. - Jan Rezác (J. Comput. Chem., 2016)

Description of non-covalent interactions in SCC-DFTB methods. - Vijay Madhav Miriyala; Jan Rezác (J. Comput. Chem., 2017)

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses. - Adam Pecina; Susanta Haldar; Jindrich Fanfrlík; René Meier 002; Jan Rezác; Martin Lepsík; Pavel Hobza (J. Chem. Inf. Model., 2017)

Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology. - Ondrej Gutten; Daniel Bím; Jan Rezác; Lubomír Rulísek (J. Chem. Inf. Model., 2018)

Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methods. - Jan Rezác (J. Comput. Chem., 2019)

Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7. - Kristian Kríz; Jan Rezác (J. Chem. Inf. Model., 2019)

Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design. - Kristian Kríz; Jan Rezác (J. Chem. Inf. Model., 2020)

Comparative Analysis of Quantum-Mechanical and Standard Single-Structure Protein-Ligand Scoring Functions with MD-Based Free Energy Calculations. - Mehran Jalaie; Jindrich Fanfrlík; Adam Pecina; Martin Lepsík; Jan Rezác (J. Chem. Inf. Model., 2025)

Multiscale Computational Protocols for Accurate Residue Interactions at the Flexible Insulin-Receptor Interface. - Yevgen P. Yurenko; Anja Muzdalo; Michaela Cerneková; Adam Pecina; Jan Rezác; Jindrich Fanfrlík; Lenka Záková; Jirí Jirácek; Martin Lepsík (J. Chem. Inf. Model., 2025)